A1EUF
Summary
| Name: | (3~{S},6~{S})-3,6-bis[(6-chloranyl-1~{H}-indol-3-yl)methyl]piperazine-2,5-dione |
| Formula: | C22 H18 Cl2 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 441.31 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S},6~{S})-3,6-bis[(6-chloranyl-1~{H}-indol-3-yl)methyl]piperazine-2,5-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H18Cl2N4O2/c23-13-1-3-15-11(9-25-17(15)7-13)5-19-21(29)28-20(22(30)27-19)6-12-10-26-18-8-14(24)2-4-16(12)18/h1-4,7-10,19-20,25-26H,5-6H2,(H,27,30)(H,28,29)/t19-,20-/m0/s1 |
| InChIKey | InChI | 1.06 | QVNBXQRTFVBTAX-PMACEKPBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc2c(C[C@@H]3NC(=O)[C@H](Cc4c[nH]c5cc(Cl)ccc45)NC3=O)c[nH]c2c1 |
| SMILES | CACTVS | 3.385 | Clc1ccc2c(C[CH]3NC(=O)[CH](Cc4c[nH]c5cc(Cl)ccc45)NC3=O)c[nH]c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1Cl)[nH]cc2C[C@H]3C(=O)N[C@H](C(=O)N3)Cc4c[nH]c5c4ccc(c5)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1Cl)[nH]cc2CC3C(=O)NC(C(=O)N3)Cc4c[nH]c5c4ccc(c5)Cl |
